There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.
Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
Accessible (Haz class 3, 4, 5 or 8), Domestic | USD 100+ |
Accessible (Haz class 3, 4, 5 or 8), International | USD 200+ |
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CAS No. : | 83863-33-6 | MDL No. : | MFCD00051531 |
Formula : | C7H8IN | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IOEHXNCBPIBDBZ-UHFFFAOYSA-N |
M.W : | 233.05 | Pubchem ID : | 522802 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 48.53 |
TPSA : | 26.02 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.22 cm/s |
Log Po/w (iLOGP) : | 1.87 |
Log Po/w (XLOGP3) : | 2.12 |
Log Po/w (WLOGP) : | 2.19 |
Log Po/w (MLOGP) : | 2.72 |
Log Po/w (SILICOS-IT) : | 2.55 |
Consensus Log Po/w : | 2.29 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.11 |
Solubility : | 0.179 mg/ml ; 0.000769 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.3 |
Solubility : | 1.17 mg/ml ; 0.00504 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.38 |
Solubility : | 0.0965 mg/ml ; 0.000414 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.58 |
Signal Word: | Danger | Class: | 6.1 |
Precautionary Statements: | P261-P264-P270-P271-P272-P280-P301+P310+P330-P302+P352-P304+P340+P312-P305+P351+P338+P310-P333+P313-P403+P233-P405-P501 | UN#: | 2811 |
Hazard Statements: | H301-H315-H317-H318-H335 | Packing Group: | Ⅲ |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95% | With ammonium acetate In ethanol for 12 h; Heating / reflux | To a solution of 4-iodo-l-methyl-2-nitro-benzene (25.0 g, 107 mmol) in 300 mL of ethanol was added sulfided platinum (3.00 g) and ammonium formate (20.3 g, EPO <DP n="304"/>321 mmol). The mixture was heated to reflux for 12 h and then cooled to 22 °C, filtered through Celite.(R). and concentrated in vacuo. The resulting residue was diluted with H2O (300 mL) and extracted with 3 x 200 mL CH2Cl2. The organic fractions were combined, washed with brine, dried over Na2SO4 and concentrated in vacuo to give b (21.1 g, 95percent): MS m/z = 234 (M+H). |
58% | Stage #1: With hydrogenchloride; tin(ll) chloride In ethanol at 0 - 20℃; |
To a solution of step-b product (17 g, 0.06 mol) in ethanol (238 ml, 14 times), cone. HCI (85 ml, 5 times) was added drop wise at 0 - 50C. Then Tin chloride (51.05 g, 0.226 mol, 3.5 eq) was added portion wise at rt and the overall reaction mass was stirred for 3 hrs. Progress of the reaction was monitored by TLC (30percent ethyl acetate/hexane, Rr0.4). On completion of the reaction, ethanol was distilled off completely under reduced pressure. Residue obtained was basified to a pH~12 - 14 with NaOH solution and the compound extracted with ethyl acetate (2 * 50 ml). Combined extract was dried over sodium sulfate and concentrated under reduced pressure to yield the required product as a black colored solid (14 g, 94percent yield). |